1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol

C17H28N2O2 — CID 60669530

IUPAC1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
SMILESCc1ccc(OCC(O)CNCCCN2CCCC2)cc1
InChIInChI=1S/C17H28N2O2/c1-15-5-7-17(8-6-15)21-14-16(20)13-18-9-4-12-19-10-2-3-11-19/h5-8,16,18,20H,2-4,9-14H2,1H3
InChIKeyJYCBGHLFLVXXEM-UHFFFAOYSA-N
MW292.42 g/mol
LogP1.81
Rot. Bonds9

About 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol

1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol (PubChem CID 60669530) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
PubChem CID60669530
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol
SMILESCc1ccc(OCC(O)CNCCCN2CCCC2)cc1
InChIInChI=1S/C17H28N2O2/c1-15-5-7-17(8-6-15)21-14-16(20)13-18-9-4-12-19-10-2-3-11-19/h5-8,16,18,20H,2-4,9-14H2,1H3
InChIKeyJYCBGHLFLVXXEM-UHFFFAOYSA-N
XLogP1.81
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol
CID 19133409
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-(4-methylphenoxy)-3-[3-[methyl(propan-2-yl)amino]propylamino]propan-2-ol
CID 106045815
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propanamide
CID 54938576
1-(4-methylphenoxy)-3-[(4-methylpiperazin-1-yl)amino]propan-2-ol
CID 83021469
1-[4-[2-hydroxy-3-[(4-methylphenyl)methylamino]propoxy]phenoxy]-3-[(4-methylphenyl)methylamino]propan-2-ol
CID 19133404
1-(3-bromophenoxy)-3-(2-pyrrolidin-1-ylethylamino)propan-2-ol
CID 60658614
3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
CID 62640687
(2R)-1-[3-(azepan-1-yl)propylamino]-3-[(1S)-1-(4-chlorophenyl)ethoxy]propan-2-ol
CID 7859092
(2S)-3-(3-pyrrolidin-1-ylpropylamino)propane-1,2-diol
CID 62991883
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
2-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]-N-methylacetamide
CID 60712036

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol?
The IUPAC name of 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol (CID 60669530) is 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol.
What is the SMILES notation for 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol?
The canonical SMILES for 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol is Cc1ccc(OCC(O)CNCCCN2CCCC2)cc1.
What is the InChIKey of 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol?
The InChIKey is JYCBGHLFLVXXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-15-5-7-17(8-6-15)21-14-16(20)13-18-9-4-12-19-10-2-3-11-19/h5-8,16,18,20H,2-4,9-14H2,1H3.
What are the key properties of 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol?
1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol has a molecular weight of 292.42 g/mol, XLogP of 1.81, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenoxy)-3-(3-pyrrolidin-1-ylpropylamino)propan-2-ol is sourced from PubChem (CID 60669530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).